Research Outputs
Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors
In the present study, we performed a computational study to gain insights on the binding mode and high affinity of pregabalin, its inactive isomer (R-pregabalin) and gabapentin when modulating voltage-gated calcium channels. Quantum chemical descriptors were evaluated at two different levels of theory (ωB97XD and B3LYP-D3) for the three molecules. The results show that the three ligands have similar quantum chemical descriptors, suggesting that the affinity is governed by the binding pose and the ability to access the pocket. The binding mode analysis of pregabalin indicates that it is interacting with 12 residues (6 hydrogen bonds) including Arg217, which is key to pregabalin action mechanism. Our results suggest that the electrostatic interactions and the hydrogen bonds between pregabalin and Arg217 could explain its high affinity, highlighting the importance of Arg217 in the pharmacological action.
A computational study of steviol and its suggested anticancer activity. A DFT and docking study
In the present, study we analyzed the electronic properties of Steviol, the Stevia rebaudiana metabolite, and its interaction with antiapoptotic protein BCL-2. The ionization potential and electrophilicity index values were evaluated in the framework of the DFT, and these values suggest that Steviol may form ligand-receptor interactions. Also, the bond dissociation energy and the electrostatic potential distribution of Steviol reveal its antioxidant behavior. Docking studies were performed to evaluate the feasibility of this molecule to interact with antiapoptotic protein BCL-2. However, no hydrogen bonds were found in the pocket site, instead six interactions, including alkyl and π-alkyl type were formed, suggesting that the possible most feasible mechanism for anticancer activity would be through free radicals scavenging.